Thiocyanic acid, alpha-3,alpha-5-bis(dimethylamino)-4-hydroxy-3,5-xylyl ester
TL;DR: Thiocyanic acid, alpha-3,alpha-5-bis(dimethylamino)-4-hydroxy-3,5-xylyl ester (CAS 64047-98-9) is a chemical compound with molecular formula C13H19N3OS and molecular weight 265.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl] thiocyanate
Also Known As: 3,5-Bis((dimethylamino)methyl)-4-hydroxyphenylthiocyanate, Thiocyanic acid, 3,5-bis((dimethylamino)methyl)-4-hydroxyphenyl ester, 3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl thiocyanate, Thiocyanic acid, alpha-3,alpha-5-bis(dimethylamino)-4-hydroxy-3,5-xylyl ester, [3,5-bis(dimethylaminomethyl)-4-hydroxyphenyl] thiocyanate
| Molecular Formula | C13H19N3OS |
|---|---|
| Molecular Weight | 265.12 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 75.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 265.12488 |
| Heavy Atoms | 18 |
| Complexity | 280.0 |
Chemical Identifiers
| CAS Number | 64047-98-9 |
|---|---|
| SMILES | CN(C)CC1=CC(=CC(=C1O)CN(C)C)SC#N |
| InChIKey | SMTJFXICXSEEBG-UHFFFAOYSA-N |
Product Overview
Thiocyanic acid, alpha-3,alpha-5-bis(dimethylamino)-4-hydroxy-3,5-xylyl ester (CAS 64047-98-9), with molecular formula C13H19N3OS and molecular weight 265.12 g/mol. IUPAC: [3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl] thiocyanate.
Chemical Property Profile of Thiocyanic acid, alpha-3,alpha-5-bis(dimethylamino)-4-hydroxy-3,5-xylyl ester
Property Insights of Thiocyanic acid, alpha-3,alpha-5-bis(dimethylamino)-4-hydroxy-3,5-xylyl ester
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thiocyanic acid, alpha-3,alpha-5-bis(dimethylamino)-4-hydroxy-3,5-xylyl ester. The TPSA of 75.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Thiocyanic acid, alpha-3,alpha-5-bis(dimethylamino)-4-hydroxy-3,5-xylyl ester. Following Lipinski's Rule of Five, Thiocyanic acid, alpha-3,alpha-5-bis(dimethylamino)-4-hydroxy-3,5-xylyl ester has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Thiocyanic acid, alpha-3,alpha-5-bis(dimethylamino)-4-hydroxy-3,5-xylyl ester?
The CAS number of Thiocyanic acid, alpha-3,alpha-5-bis(dimethylamino)-4-hydroxy-3,5-xylyl ester is 64047-98-9.
What is the molecular formula of Thiocyanic acid, alpha-3,alpha-5-bis(dimethylamino)-4-hydroxy-3,5-xylyl ester?
The molecular formula of Thiocyanic acid, alpha-3,alpha-5-bis(dimethylamino)-4-hydroxy-3,5-xylyl ester is C13H19N3OS.
What is the molecular weight of Thiocyanic acid, alpha-3,alpha-5-bis(dimethylamino)-4-hydroxy-3,5-xylyl ester?
The molecular weight of Thiocyanic acid, alpha-3,alpha-5-bis(dimethylamino)-4-hydroxy-3,5-xylyl ester is 265.12 g/mol.
Where can I buy Thiocyanic acid, alpha-3,alpha-5-bis(dimethylamino)-4-hydroxy-3,5-xylyl ester?
You can request a quote for Thiocyanic acid, alpha-3,alpha-5-bis(dimethylamino)-4-hydroxy-3,5-xylyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thiocyanic acid, alpha-3,alpha-5-bis(dimethylamino)-4-hydroxy-3,5-xylyl ester?
Yes, KEHONG BIO provides custom synthesis services for Thiocyanic acid, alpha-3,alpha-5-bis(dimethylamino)-4-hydroxy-3,5-xylyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.